ZINC 12

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ZINC Item

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33219682

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-bromo-N-ethyl-N-[(3-fluoro-4-methoxy-phenyl)methyl]benzofuran-2-carboxamide 7-bromo-N-ethyl-N-[(3-fluoro-4-m…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.62	10.22	-9.9	0	4	0	43	406.251	5	↓ MOL2 SDF SMILES Flexibase

33220005

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-bromo-N-ethyl-N-[(3-fluorophenyl)methyl]benzofuran-2-carboxamide 7-bromo-N-ethyl-N-[(3-fluorophen…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.62	10.92	-7.45	0	3	0	33	376.225	4	↓ MOL2 SDF SMILES Flexibase

33220605

Analogs

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Popular Name: 7-bromo-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]benzofuran-2-carboxamide 7-bromo-N-[(1R)-1-(2,5-dimethoxy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.46	7.16	-10.18	1	5	0	61	404.26	5	↓ MOL2 SDF SMILES Flexibase

33220606

Analogs

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Popular Name: 7-bromo-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]benzofuran-2-carboxamide 7-bromo-N-[(1S)-1-(2,5-dimethoxy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.46	7.17	-10.19	1	5	0	61	404.26	5	↓ MOL2 SDF SMILES Flexibase

46671981

Analogs

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Popular Name: 5-bromo-N-ethyl-N-[(3-fluoro-4-methoxy-phenyl)methyl]benzofuran-2-carboxamide 5-bromo-N-ethyl-N-[(3-fluoro-4-m…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.65	10.2	-12.91	0	4	0	43	406.251	5	↓ MOL2 SDF SMILES Flexibase

52925815

Analogs

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Popular Name: N-[(3-aminophenyl)methyl]benzofuran-2-carboxamide N-[(3-aminophenyl)methyl]benzofu…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.15	4.88	-7.92	3	4	0	68	266.3	3	↓ MOL2 SDF SMILES Flexibase

52925876

Analogs

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Popular Name: N-[(3-aminophenyl)methyl]-5-methyl-benzofuran-2-carboxamide N-[(3-aminophenyl)methyl]-5-meth…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.57	5.56	-7.69	3	4	0	68	280.327	3	↓ MOL2 SDF SMILES Flexibase

53459868

Analogs

40037395
40037436
40037724
40037757

Draw Identity 99% 90% 80% 70%

Popular Name: 3,7-dimethyl-N-[[3-(methylcarbamoyl)phenyl]methyl]benzofuran-2-carboxamide 3,7-dimethyl-N-[[3-(methylcarbam…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.04	6.63	-15.02	2	5	0	71	336.391	4	↓ MOL2 SDF SMILES Flexibase

53483420

Analogs

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Popular Name: N-[[4-(diethylcarbamoyl)phenyl]methyl]-3,7-dimethyl-benzofuran-2-carboxamide N-[[4-(diethylcarbamoyl)phenyl]m…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.59	10.13	-13.15	1	5	0	63	378.472	6	↓ MOL2 SDF SMILES Flexibase

53515031

Analogs

43284377

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Popular Name: N-[[2-(methanesulfonamido)phenyl]methyl]-3,7-dimethyl-benzofuran-2-carboxamide N-[[2-(methanesulfonamido)phenyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.06	5.19	-45.54	1	6	-1	90	371.438	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.06	5.12	-14.42	2	6	0	88	372.446	5	↓ MOL2 SDF SMILES Flexibase

53515105

Analogs

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Popular Name: N-[[4-(ethylcarbamoyl)phenyl]methyl]-3,7-dimethyl-benzofuran-2-carboxamide N-[[4-(ethylcarbamoyl)phenyl]met…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.44	7.48	-13.12	2	5	0	71	350.418	5	↓ MOL2 SDF SMILES Flexibase

20887390

Analogs

20887393

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-N-[(1R)-1-phenylethyl]benzofuran-2-carboxamide 5-chloro-N-[(1R)-1-phenylethyl]b…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.31	8.38	-7.09	1	3	0	42	299.757	3	↓ MOL2 SDF SMILES Flexibase

20887393

Analogs

20887390

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-N-[(1S)-1-phenylethyl]benzofuran-2-carboxamide 5-chloro-N-[(1S)-1-phenylethyl]b…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.31	8.37	-7.07	1	3	0	42	299.757	3	↓ MOL2 SDF SMILES Flexibase

13256656

Analogs

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Popular Name: (3S)-3-[(7-chloro-3-methyl-benzofuran-2-carbonyl)amino]-3-(4-chlorophenyl)propanoic (3S)-3-[(7-chloro-3-methyl-benzo…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.58	9.11	-51.25	1	5	-1	82	391.23	5	↓ MOL2 SDF SMILES Flexibase

13256657

Analogs

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Popular Name: (3R)-3-[(7-chloro-3-methyl-benzofuran-2-carbonyl)amino]-3-(4-chlorophenyl)propanoic (3R)-3-[(7-chloro-3-methyl-benzo…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.58	9.08	-51.18	1	5	-1	82	391.23	5	↓ MOL2 SDF SMILES Flexibase

13256768

Analogs

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Popular Name: (3S)-3-(4-chlorophenyl)-3-[(5-fluoro-3-methyl-benzofuran-2-carbonyl)amino]propanoic (3S)-3-(4-chlorophenyl)-3-[(5-fl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.11	9.33	-48.34	1	5	-1	82	374.775	5	↓ MOL2 SDF SMILES Flexibase

13256769

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(4-chlorophenyl)-3-[(5-fluoro-3-methyl-benzofuran-2-carbonyl)amino]propanoic (3R)-3-(4-chlorophenyl)-3-[(5-fl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.11	8.64	-49.44	1	5	-1	82	374.775	5	↓ MOL2 SDF SMILES Flexibase

13256778

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[(5-chloro-3-methyl-benzofuran-2-carbonyl)amino]-3-(4-chlorophenyl)propanoic (3S)-3-[(5-chloro-3-methyl-benzo…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.60	9.78	-48.27	1	5	-1	82	391.23	5	↓ MOL2 SDF SMILES Flexibase

13256779

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[(5-chloro-3-methyl-benzofuran-2-carbonyl)amino]-3-(4-chlorophenyl)propanoic (3R)-3-[(5-chloro-3-methyl-benzo…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.60	9.09	-49.08	1	5	-1	82	391.23	5	↓ MOL2 SDF SMILES Flexibase

13256786

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(4-chlorophenyl)-3-[(3,5-dimethylbenzofuran-2-carbonyl)amino]propanoic (3S)-3-(4-chlorophenyl)-3-[(3,5-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.37	9.95	-51.24	1	5	-1	82	370.812	5	↓ MOL2 SDF SMILES Flexibase

13256787

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(4-chlorophenyl)-3-[(3,5-dimethylbenzofuran-2-carbonyl)amino]propanoic (3R)-3-(4-chlorophenyl)-3-[(3,5-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.37	10.08	-51.48	1	5	-1	82	370.812	5	↓ MOL2 SDF SMILES Flexibase

13257034

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[(7-chloro-3-methyl-benzofuran-2-carbonyl)amino]-3-(3,4-dimethoxyphenyl)propanoic (3R)-3-[(7-chloro-3-methyl-benzo…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.54	7.83	-56.6	1	7	-1	101	416.837	7	↓ MOL2 SDF SMILES Flexibase

13257035

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[(7-chloro-3-methyl-benzofuran-2-carbonyl)amino]-3-(3,4-dimethoxyphenyl)propanoic (3S)-3-[(7-chloro-3-methyl-benzo…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.54	7.81	-56.77	1	7	-1	101	416.837	7	↓ MOL2 SDF SMILES Flexibase

13257126

Analogs

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Popular Name: (3R)-3-(3,4-dimethoxyphenyl)-3-[(5-fluoro-3-methyl-benzofuran-2-carbonyl)amino]propanoic (3R)-3-(3,4-dimethoxyphenyl)-3-[…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.08	7.38	-54.9	1	7	-1	101	400.382	7	↓ MOL2 SDF SMILES Flexibase

13257127

Analogs

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Popular Name: (3S)-3-(3,4-dimethoxyphenyl)-3-[(5-fluoro-3-methyl-benzofuran-2-carbonyl)amino]propanoic (3S)-3-(3,4-dimethoxyphenyl)-3-[…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.08	7.34	-54.87	1	7	-1	101	400.382	7	↓ MOL2 SDF SMILES Flexibase

13257136

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[(5-chloro-3-methyl-benzofuran-2-carbonyl)amino]-3-(3,4-dimethoxyphenyl)propanoic (3R)-3-[(5-chloro-3-methyl-benzo…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.57	7.83	-54.63	1	7	-1	101	416.837	7	↓ MOL2 SDF SMILES Flexibase

13257137

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[(5-chloro-3-methyl-benzofuran-2-carbonyl)amino]-3-(3,4-dimethoxyphenyl)propanoic (3S)-3-[(5-chloro-3-methyl-benzo…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.57	7.8	-54.59	1	7	-1	101	416.837	7	↓ MOL2 SDF SMILES Flexibase

13257142

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(3,4-dimethoxyphenyl)-3-[(3,5-dimethylbenzofuran-2-carbonyl)amino]propanoic (3R)-3-(3,4-dimethoxyphenyl)-3-[…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.34	8.76	-55.67	1	7	-1	101	396.419	7	↓ MOL2 SDF SMILES Flexibase

13257143

Analogs

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Popular Name: (3S)-3-(3,4-dimethoxyphenyl)-3-[(3,5-dimethylbenzofuran-2-carbonyl)amino]propanoic (3S)-3-(3,4-dimethoxyphenyl)-3-[…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.34	7.97	-56.71	1	7	-1	101	396.419	7	↓ MOL2 SDF SMILES Flexibase

36874526

Analogs

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Popular Name: 7-fluoro-N,3-dimethyl-N-(p-tolylmethyl)benzofuran-2-carboxamide 7-fluoro-N,3-dimethyl-N-(p-tolyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.28	10.63	-9.2	0	3	0	33	311.356	3	↓ MOL2 SDF SMILES Flexibase

13257579

Analogs

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Popular Name: (3S)-3-[(7-chloro-3-methyl-benzofuran-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic (3S)-3-[(7-chloro-3-methyl-benzo…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.06	8.66	-51.21	1	5	-1	82	374.775	5	↓ MOL2 SDF SMILES Flexibase

13257580

Analogs

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Popular Name: (3R)-3-[(7-chloro-3-methyl-benzofuran-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic (3R)-3-[(7-chloro-3-methyl-benzo…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.06	8.63	-51.11	1	5	-1	82	374.775	5	↓ MOL2 SDF SMILES Flexibase

13257705

Analogs

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Popular Name: (3S)-3-[(5-fluoro-3-methyl-benzofuran-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic (3S)-3-[(5-fluoro-3-methyl-benzo…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.60	8.88	-48.4	1	5	-1	82	358.32	5	↓ MOL2 SDF SMILES Flexibase

13257706

Analogs

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Popular Name: (3R)-3-[(5-fluoro-3-methyl-benzofuran-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic (3R)-3-[(5-fluoro-3-methyl-benzo…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.60	8.19	-49.46	1	5	-1	82	358.32	5	↓ MOL2 SDF SMILES Flexibase

13257715

Analogs

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Popular Name: (3S)-3-[(5-chloro-3-methyl-benzofuran-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic (3S)-3-[(5-chloro-3-methyl-benzo…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.09	9.34	-48.24	1	5	-1	82	374.775	5	↓ MOL2 SDF SMILES Flexibase

13257716

Analogs

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Popular Name: (3R)-3-[(5-chloro-3-methyl-benzofuran-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic (3R)-3-[(5-chloro-3-methyl-benzo…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.09	8.64	-49.2	1	5	-1	82	374.775	5	↓ MOL2 SDF SMILES Flexibase

13257723

Analogs

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Popular Name: (3S)-3-[(3,5-dimethylbenzofuran-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic (3S)-3-[(3,5-dimethylbenzofuran-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.86	9.5	-51.21	1	5	-1	82	354.357	5	↓ MOL2 SDF SMILES Flexibase

13257724

Analogs

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Popular Name: (3R)-3-[(3,5-dimethylbenzofuran-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic (3R)-3-[(3,5-dimethylbenzofuran-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.86	9.63	-51.46	1	5	-1	82	354.357	5	↓ MOL2 SDF SMILES Flexibase

13257975

Analogs

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Popular Name: (3R)-3-[(7-chloro-3-methyl-benzofuran-2-carbonyl)amino]-3-(p-tolyl)propanoic (3R)-3-[(7-chloro-3-methyl-benzo…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.35	9.24	-55.03	1	5	-1	82	370.812	5	↓ MOL2 SDF SMILES Flexibase

13257976

Analogs

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Popular Name: (3S)-3-[(7-chloro-3-methyl-benzofuran-2-carbonyl)amino]-3-(p-tolyl)propanoic (3S)-3-[(7-chloro-3-methyl-benzo…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.35	9.27	-55.13	1	5	-1	82	370.812	5	↓ MOL2 SDF SMILES Flexibase

13258101

Analogs

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Popular Name: (3R)-3-[(5-fluoro-3-methyl-benzofuran-2-carbonyl)amino]-3-(p-tolyl)propanoic (3R)-3-[(5-fluoro-3-methyl-benzo…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.88	8.79	-52.96	1	5	-1	82	354.357	5	↓ MOL2 SDF SMILES Flexibase

13258102

Analogs

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Popular Name: (3S)-3-[(5-fluoro-3-methyl-benzofuran-2-carbonyl)amino]-3-(p-tolyl)propanoic (3S)-3-[(5-fluoro-3-methyl-benzo…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.88	9.48	-51.39	1	5	-1	82	354.357	5	↓ MOL2 SDF SMILES Flexibase

13258111

Analogs

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Popular Name: (3R)-3-[(5-chloro-3-methyl-benzofuran-2-carbonyl)amino]-3-(p-tolyl)propanoic (3R)-3-[(5-chloro-3-methyl-benzo…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.37	9.25	-52.73	1	5	-1	82	370.812	5	↓ MOL2 SDF SMILES Flexibase

13258112

Analogs

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Popular Name: (3S)-3-[(5-chloro-3-methyl-benzofuran-2-carbonyl)amino]-3-(p-tolyl)propanoic (3S)-3-[(5-chloro-3-methyl-benzo…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.37	9.94	-51.29	1	5	-1	82	370.812	5	↓ MOL2 SDF SMILES Flexibase

13258119

Analogs

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Popular Name: (3R)-3-[(3,5-dimethylbenzofuran-2-carbonyl)amino]-3-(p-tolyl)propanoic (3R)-3-[(3,5-dimethylbenzofuran-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.14	10.24	-54.7	1	5	-1	82	350.394	5	↓ MOL2 SDF SMILES Flexibase

13258120

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[(3,5-dimethylbenzofuran-2-carbonyl)amino]-3-(p-tolyl)propanoic (3S)-3-[(3,5-dimethylbenzofuran-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.14	10.1	-54.57	1	5	-1	82	350.394	5	↓ MOL2 SDF SMILES Flexibase

13258935

Analogs

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Popular Name: (3S)-3-[(7-chloro-3-methyl-benzofuran-2-carbonyl)amino]-3-(2-chlorophenyl)propanoic (3S)-3-[(7-chloro-3-methyl-benzo…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.53	9.95	-56.78	1	5	-1	82	391.23	5	↓ MOL2 SDF SMILES Flexibase

13258936

Analogs

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Popular Name: (3R)-3-[(7-chloro-3-methyl-benzofuran-2-carbonyl)amino]-3-(2-chlorophenyl)propanoic (3R)-3-[(7-chloro-3-methyl-benzo…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.53	9.49	-53.45	1	5	-1	82	391.23	5	↓ MOL2 SDF SMILES Flexibase

13259045

Analogs

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Popular Name: (3S)-3-(2-chlorophenyl)-3-[(5-fluoro-3-methyl-benzofuran-2-carbonyl)amino]propanoic (3S)-3-(2-chlorophenyl)-3-[(5-fl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.07	9.5	-52.83	1	5	-1	82	374.775	5	↓ MOL2 SDF SMILES Flexibase

13259046

Analogs

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Popular Name: (3R)-3-(2-chlorophenyl)-3-[(5-fluoro-3-methyl-benzofuran-2-carbonyl)amino]propanoic (3R)-3-(2-chlorophenyl)-3-[(5-fl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.07	9.03	-48.69	1	5	-1	82	374.775	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 12773
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 12773 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=12773&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "12773"        

    });
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